acetonitrile;2-[1,1-bis(6-pyridin-2-yl-2-pyridinyl)ethyl]-4-(trifluoromethyl)pyridine;cobalt(2+);bis(trifluoromethanesulfonate)

C32H23CoF9N6O6S2 — CID 139042426

IUPACacetonitrile;2-[1,1-bis(6-pyridin-2-yl-2-pyridinyl)ethyl]-4-(trifluoromethyl)pyridine;cobalt(2+);bis(trifluoromethanesulfonate)
SMILESCC#N.CC(c1cc(C(F)(F)F)ccn1)(c1cccc(-c2ccccn2)n1)c1cccc(-c2ccccn2)n1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Co+2]
InChIInChI=1S/C28H20F3N5.C2H3N.2CHF3O3S.Co/c1-27(26-18-19(14-17-34-26)28(29,30)31,24-12-6-10-22(35-24)20-8-2-4-15-32-20)25-13-7-11-23(36-25)21-9-3-5-16-33-21;1-2-3;2*2-1(3,4)8(5,6)7;/h2-18H,1H3;1H3;2*(H,5,6,7);/q;;;;+2/p-2
InChIKeyAITPMAQERITFOO-UHFFFAOYSA-L
MW881.62 g/mol
LogP7.00
Rot. Bonds5

About acetonitrile;2-[1,1-bis(6-pyridin-2-yl-2-pyridinyl)ethyl]-4-(trifluoromethyl)pyridine;cobalt(2+);bis(trifluoromethanesulfonate)

acetonitrile;2-[1,1-bis(6-pyridin-2-yl-2-pyridinyl)ethyl]-4-(trifluoromethyl)pyridine;cobalt(2+);bis(trifluoromethanesulfonate) (PubChem CID 139042426) has the molecular formula C32H23CoF9N6O6S2 and a molecular weight of 881.62 g/mol. Its IUPAC name is acetonitrile;2-[1,1-bis(6-pyridin-2-yl-2-pyridinyl)ethyl]-4-(trifluoromethyl)pyridine;cobalt(2+);bis(trifluoromethanesulfonate).

Molecular Properties

Compound Nameacetonitrile;2-[1,1-bis(6-pyridin-2-yl-2-pyridinyl)ethyl]-4-(trifluoromethyl)pyridine;cobalt(2+);bis(trifluoromethanesulfonate)
PubChem CID139042426
Molecular FormulaC32H23CoF9N6O6S2
Molecular Weight881.62 g/mol
Exact Mass881.03
IUPAC Nameacetonitrile;2-[1,1-bis(6-pyridin-2-yl-2-pyridinyl)ethyl]-4-(trifluoromethyl)pyridine;cobalt(2+);bis(trifluoromethanesulfonate)
SMILESCC#N.CC(c1cc(C(F)(F)F)ccn1)(c1cccc(-c2ccccn2)n1)c1cccc(-c2ccccn2)n1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Co+2]
InChIInChI=1S/C28H20F3N5.C2H3N.2CHF3O3S.Co/c1-27(26-18-19(14-17-34-26)28(29,30)31,24-12-6-10-22(35-24)20-8-2-4-15-32-20)25-13-7-11-23(36-25)21-9-3-5-16-33-21;1-2-3;2*2-1(3,4)8(5,6)7;/h2-18H,1H3;1H3;2*(H,5,6,7);/q;;;;+2/p-2
InChIKeyAITPMAQERITFOO-UHFFFAOYSA-L
XLogP7.00
TPSA202.64 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.62
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

4-Tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium
CID 170518286
tris-(2,2'-bipyridine)cobalt(III)tri(bis(trifluoromethane)sulfonimide)
CID 168434989
tris-(2,2'-bipyridine)cobalt(II)di(bis(trifluoromethane)sulfonimide)
CID 170898766
Bis(palladium(2+));bis(2-pyridin-2-ylpyridine);bis(trifluoromethanesulfonate);dihydroxide
CID 139039543
[Co(bpyPY2Me)(MeCN)(OTf)](OTf)
CID 139042184
[Co(bpy(PYCF3)2)(MeCN)(OTf)](OTf)
CID 139042186
Cobalt(2+);2-pyridin-2-yl-6-[3-(6-pyridin-2-yl-2-pyridinyl)propyl]pyridine;bis(trifluoromethanesulfonate)
CID 139042189
Acetonitrile;cobalt(2+);2-(1,1-dipyridin-2-ylethyl)-6-(pyridin-2-ylmethyl)pyridine;bis(trifluoromethanesulfonate)
CID 139042190
[Cu(bpy2py))2OTf*2CH3CN
CID 139042424
[Zn(bpy2py)OTf)OTf*CH3CN
CID 139042425
((CF3PY5Me2)Co(NCCH3))(CF3SO3)2
CID 139042639
Acetonitrile;antimony(3+);bis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);tris(trifluoromethanesulfonate)
CID 139046316

Frequently Asked Questions

What is the IUPAC name of acetonitrile;2-[1,1-bis(6-pyridin-2-yl-2-pyridinyl)ethyl]-4-(trifluoromethyl)pyridine;cobalt(2+);bis(trifluoromethanesulfonate)?
The IUPAC name of acetonitrile;2-[1,1-bis(6-pyridin-2-yl-2-pyridinyl)ethyl]-4-(trifluoromethyl)pyridine;cobalt(2+);bis(trifluoromethanesulfonate) (CID 139042426) is acetonitrile;2-[1,1-bis(6-pyridin-2-yl-2-pyridinyl)ethyl]-4-(trifluoromethyl)pyridine;cobalt(2+);bis(trifluoromethanesulfonate).
What is the SMILES notation for acetonitrile;2-[1,1-bis(6-pyridin-2-yl-2-pyridinyl)ethyl]-4-(trifluoromethyl)pyridine;cobalt(2+);bis(trifluoromethanesulfonate)?
The canonical SMILES for acetonitrile;2-[1,1-bis(6-pyridin-2-yl-2-pyridinyl)ethyl]-4-(trifluoromethyl)pyridine;cobalt(2+);bis(trifluoromethanesulfonate) is CC#N.CC(c1cc(C(F)(F)F)ccn1)(c1cccc(-c2ccccn2)n1)c1cccc(-c2ccccn2)n1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Co+2].
What is the InChIKey of acetonitrile;2-[1,1-bis(6-pyridin-2-yl-2-pyridinyl)ethyl]-4-(trifluoromethyl)pyridine;cobalt(2+);bis(trifluoromethanesulfonate)?
The InChIKey is AITPMAQERITFOO-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H20F3N5.C2H3N.2CHF3O3S.Co/c1-27(26-18-19(14-17-34-26)28(29,30)31,24-12-6-10-22(35-24)20-8-2-4-15-32-20)25-13-7-11-23(36-25)21-9-3-5-16-33-21;1-2-3;2*2-1(3,4)8(5,6)7;/h2-18H,1H3;1H3;2*(H,5,6,7);/q;;;;+2/p-2.
What are the key properties of acetonitrile;2-[1,1-bis(6-pyridin-2-yl-2-pyridinyl)ethyl]-4-(trifluoromethyl)pyridine;cobalt(2+);bis(trifluoromethanesulfonate)?
acetonitrile;2-[1,1-bis(6-pyridin-2-yl-2-pyridinyl)ethyl]-4-(trifluoromethyl)pyridine;cobalt(2+);bis(trifluoromethanesulfonate) has a molecular weight of 881.62 g/mol, XLogP of 7.00, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;2-[1,1-bis(6-pyridin-2-yl-2-pyridinyl)ethyl]-4-(trifluoromethyl)pyridine;cobalt(2+);bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139042426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).